CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197141_p0_t1 (2539993)

Formula C₂₄H₂₇N₆O₄

MW 463.52

InChIKey HAWXSNSFPUAFSC-QYPANFTENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.0792

PSA 123.41

MR 130.148

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.78596

PM7_Total_Energy_ev -5602.83993

PM7_Electronic_Energy_ev -47269.20889

PM7_Dipole_Debye 7.13935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.262

PM7_LUMO_Energy_ev -3.911

PM7_COSMO_Area_square_ang 479.74

PM7_COSMO_Volue_cubic_ang 543.4

PM7_Electron_Affinity_ev 3.911

PM7_Ionization_Energy_ev 12.262

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -8.0865

PM7_Electronigativity_ev 8.0865

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 7.8303774697641

OPENEYE_Name methyl (~{E})-3-[4-[[4-[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]piperidin-1-ium-1-yl]methyl]phenyl]prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC)C[NH+]2CCC(CC2)NC(=O)c3cnc([nH]c3=O)n4cccn4

Canonical_SMILES COC(=O)/C=C/c1ccc(cc1)C[N@@H+]1CC[C@@H](CC1)NC(=O)c1cnc([nH]c1=O)n1cccn1

InChI 1/C24H26N6O4/c1-34-21(31)8-7-17-3-5-18(6-4-17)16-29-13-9-19(10-14-29)27-22(32)20-15-25-24(28-23(20)33)30-12-2-11-26-30/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,27,32)(H,25,28,33)/p+1/fC24H27N6O4/h27-29H/q+1

InChI_3D 1S/C24H26N6O4/c1-34-21(31)8-7-17-3-5-18(6-4-17)16-29-13-9-19(10-14-29)27-22(32)20-15-25-24(28-23(20)33)30-12-2-11-26-30/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,27,32)(H,25,28,33)/p+1/b8-7+

AuxInfo 1/1/N:23,5,1,2,3,4,14,15,18,19,6,7,20,21,10,24,8,9,22,11,17,16,12,13,26,25,29,28,30,27,33,32,31,34/E:(3,4)(5,6)(9,10)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;d5;s1d2;s3d4;;d10;s11;;s8;w14;s11;s15;;;s18;s19;s18s19;;s9;d6;s10d13;s7s13s25;s12s13;s16s22;s20s21s24;d12;d16;d17;s17s23;s1;s2;s3;s4;s5;s6;s7;s10;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s29;s30;/rC:-8.6328,2.1716,0;-7.3041,3.2874,0;-7.9864,1.4018,0;-6.6577,2.5176,0;3.6908,2.705,0;4.1872,1.837,0;2.7108,2.4983,0;-8.2884,3.1105,0;-6.9955,1.5709,0;.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;-8.9315,3.8763,0;-9.9162,3.7022,0;-.8653,-.5012,0;-10.5593,4.468,0;-3.5879,.0604,0;-3.8852,-1.6489,0;-4.5782,.2326,0;-4.8755,-1.4767,0;-3.2464,-.8795,0;-12.1871,5.0598,0;-6.3524,.8051,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;-1.732,-.0024,0;-5.2271,-.535,0;-.8675,1.5026,0;-.864,-1.5012,0;-10.2176,5.4079,0;-11.544,4.294,0;-9.1253,2.0853,0;-7.134,3.7575,0;-8.1586,.9324,0;-6.1656,2.606,0;3.8954,3.1612,0;4.6844,1.7842,0;2.3402,2.8338,0;.8674,-.9976,0;-8.7606,4.3462,0;-10.087,3.2323,0;-3.0955,.1474,0;-3.5886,.5604,0;-4.0546,-2.1193,0;-3.4511,-1.8971,0;-4.4074,.7026,0;-5.0108,.4833,0;-5.3673,-1.5666,0;-4.8733,-1.9767,0;-2.9237,-1.2614,0;-12.57,4.7383,0;-11.8042,5.3813,0;-12.5086,5.4427,0;-6.7353,.4836,0;-5.9695,1.1266,0;.8674,2.0126,0;-1.7327,.4976,0;-5.659,-.7869,0;

Duplicates CHEMBL5197141_p0_t1;CHEMBL5197141_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t1.sdf

Formula	C₂₄H₂₇N₆O₄
MW	463.52
InChIKey	HAWXSNSFPUAFSC-QYPANFTENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.0792
PSA	123.41
MR	130.148
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.78596
PM7_Total_Energy_ev	-5602.83993
PM7_Electronic_Energy_ev	-47269.20889
PM7_Dipole_Debye	7.13935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.262
PM7_LUMO_Energy_ev	-3.911
PM7_COSMO_Area_square_ang	479.74
PM7_COSMO_Volue_cubic_ang	543.4
PM7_Electron_Affinity_ev	3.911
PM7_Ionization_Energy_ev	12.262
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-8.0865
PM7_Electronigativity_ev	8.0865
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	7.8303774697641
OPENEYE_Name	methyl (~{E})-3-[4-[[4-[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]piperidin-1-ium-1-yl]methyl]phenyl]prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC)C[NH+]2CCC(CC2)NC(=O)c3cnc([nH]c3=O)n4cccn4
Canonical_SMILES	COC(=O)/C=C/c1ccc(cc1)C[N@@H+]1CC[C@@H](CC1)NC(=O)c1cnc([nH]c1=O)n1cccn1
InChI	1/C24H26N6O4/c1-34-21(31)8-7-17-3-5-18(6-4-17)16-29-13-9-19(10-14-29)27-22(32)20-15-25-24(28-23(20)33)30-12-2-11-26-30/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,27,32)(H,25,28,33)/p+1/fC24H27N6O4/h27-29H/q+1
InChI_3D	1S/C24H26N6O4/c1-34-21(31)8-7-17-3-5-18(6-4-17)16-29-13-9-19(10-14-29)27-22(32)20-15-25-24(28-23(20)33)30-12-2-11-26-30/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,27,32)(H,25,28,33)/p+1/b8-7+
AuxInfo	1/1/N:23,5,1,2,3,4,14,15,18,19,6,7,20,21,10,24,8,9,22,11,17,16,12,13,26,25,29,28,30,27,33,32,31,34/E:(3,4)(5,6)(9,10)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;d5;s1d2;s3d4;;d10;s11;;s8;w14;s11;s15;;;s18;s19;s18s19;;s9;d6;s10d13;s7s13s25;s12s13;s16s22;s20s21s24;d12;d16;d17;s17s23;s1;s2;s3;s4;s5;s6;s7;s10;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s29;s30;/rC:-8.6328,2.1716,0;-7.3041,3.2874,0;-7.9864,1.4018,0;-6.6577,2.5176,0;3.6908,2.705,0;4.1872,1.837,0;2.7108,2.4983,0;-8.2884,3.1105,0;-6.9955,1.5709,0;.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;-8.9315,3.8763,0;-9.9162,3.7022,0;-.8653,-.5012,0;-10.5593,4.468,0;-3.5879,.0604,0;-3.8852,-1.6489,0;-4.5782,.2326,0;-4.8755,-1.4767,0;-3.2464,-.8795,0;-12.1871,5.0598,0;-6.3524,.8051,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;-1.732,-.0024,0;-5.2271,-.535,0;-.8675,1.5026,0;-.864,-1.5012,0;-10.2176,5.4079,0;-11.544,4.294,0;-9.1253,2.0853,0;-7.134,3.7575,0;-8.1586,.9324,0;-6.1656,2.606,0;3.8954,3.1612,0;4.6844,1.7842,0;2.3402,2.8338,0;.8674,-.9976,0;-8.7606,4.3462,0;-10.087,3.2323,0;-3.0955,.1474,0;-3.5886,.5604,0;-4.0546,-2.1193,0;-3.4511,-1.8971,0;-4.4074,.7026,0;-5.0108,.4833,0;-5.3673,-1.5666,0;-4.8733,-1.9767,0;-2.9237,-1.2614,0;-12.57,4.7383,0;-11.8042,5.3813,0;-12.5086,5.4427,0;-6.7353,.4836,0;-5.9695,1.1266,0;.8674,2.0126,0;-1.7327,.4976,0;-5.659,-.7869,0;
Duplicates	CHEMBL5197141_p0_t1;CHEMBL5197141_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197141_p0_t1.sdf